4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 575159
• 分子式: C17H23ClN4O3S
• 平均质量: 398.90752
• 单一同位素质量: 398.1179393
• SMILES: S(=O)(=O)(N1CCN(Cc2nc(oc2C)c2cc(Cl)ccc2)CC1)N(C)C
• Canonical SMILES: Clc1cccc(c1)c1oc(c(n1)CN1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C17H23ClN4O3S/c1-13-16(19-17(25-13)14-5-4-6-15(18)11-14)12-21-7-9-22(10-8-21)26(23,24)20(2)3/h4-6,11H,7-10,12H2,1-3H3
• InChIKey: RUAWXODSOYKJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1186013
• LogD (pH = 7.4): 1.3233832
• Log P: 1.3267325
• 摩尔折射率: 112.3344 cm^3
• 极化性: 40.7738 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.29
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 3